3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 1 0 0 0 0 0999 V2000
2.8386 -3.2597 0.3927 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6827 -3.6661 -0.3464 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5002 0.0699 -0.5129 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7028 2.0833 1.1177 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.0434 -1.5997 0.5632 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0374 0.5419 0.7264 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9868 1.4418 0.0004 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0518 0.7067 -0.8650 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0575 0.9824 2.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1928 -0.9793 0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7365 2.3444 2.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5422 -0.5823 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4935 0.6480 0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3953 -1.4832 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4397 0.3609 -2.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2466 1.6277 -1.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5159 3.2052 0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0344 -0.6556 0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4317 2.7762 -0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2818 1.7537 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0135 1.6143 -2.9671 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5680 -2.9280 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3743 -0.8706 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6331 1.5406 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1748 0.2425 -0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1641 -4.6473 0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9939 -1.2677 -0.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4656 2.2320 -0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6861 0.2856 2.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9084 1.0460 2.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0289 3.1355 1.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2057 2.5943 3.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1120 -0.3361 0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2368 -1.1068 -0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5745 -0.3046 -2.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1766 -0.1735 -2.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9667 1.3433 -1.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1321 3.5546 1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9016 4.0481 0.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1514 -2.5813 0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2781 3.4117 -0.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8778 2.7592 0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1129 2.0664 -2.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7912 2.3778 -3.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7464 1.3461 -3.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7305 -1.8934 0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2744 2.3939 -0.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2060 -4.7823 0.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0570 -4.9640 -0.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5270 -5.2495 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9040 -1.7225 0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5251 -1.8770 -1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0628 -1.2195 -0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 26 1 0 0 0 0
2 22 2 0 0 0 0
3 25 1 0 0 0 0
3 27 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 17 1 0 0 0 0
5 10 1 0 0 0 0
5 18 1 0 0 0 0
5 40 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 28 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 14 2 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 18 2 0 0 0 0
13 20 1 0 0 0 0
14 22 1 0 0 0 0
15 21 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 19 2 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 23 1 0 0 0 0
19 41 1 0 0 0 0
20 24 2 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
23 25 2 0 0 0 0
23 46 1 0 0 0 0
24 25 1 0 0 0 0
24 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,12R,19S)-12-ethyl-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate
4.2 InChl
InChI=1S/C22H26N2O3/c1-4-21-8-5-10-24-11-9-22(20(21)24)16-7-6-14(26-2)12-17(16)23-18(22)15(13-21)19(25)27-3/h5-8,12,20,23H,4,9-11,13H2,1-3H3/t20-,21-,22-/m0/s1
4.3 InChlKey
AEXBRBWRPNGGEZ-FKBYEOEOSA-N
4.4 Canonical SMILES
CCC12CC(=C3C4(C1N(CC4)CC=C2)C5=C(N3)C=C(C=C5)OC)C(=O)OC
4.5 lsomeric SMILES
CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3)C=C(C=C5)OC)C(=O)OC
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
